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Np4Fe2H

Alexandria ALEX

Alex-ID: agm006545786 · Space group: P1 (#1)

Basic Information

Formula
Np4Fe2H
Alex-ID
agm006545786
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
209.50
ų
Cell a
6.1299
Å
Cell b
6.1777
Å
Cell c
5.8107
Å
α angle
100.83
°
β angle
78.49
°
γ angle
84.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4Fe2H
Np
8.00 · 57.1%
Fe
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
0.1137
eV/atom
Corrected total energy
-142.2640
eV
Raw total energy
-142.2640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
27.0884
Total magnetisation
2.7450
μB

Additional Information

Prototype ID

AB2C4_968_spg1

Decomposition

NpFe Np NpH3

Computed at

2024-03-01 16:48:28.076818

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006545786).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006545786
data_agm006545786
_cell_length_a     6.12987
_cell_length_b     6.17767
_cell_length_c     5.81071
_cell_angle_alpha  100.83320
_cell_angle_beta   78.49032
_cell_angle_gamma  84.07421
_cell_volume       209.49781
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Np1 Np 0.28784 0.91332 0.12324 1.00000
  Np2 Np 0.90305 0.27766 0.62191 1.00000
  Np3 Np 0.85139 0.30424 0.06140 1.00000
  Np4 Np 0.90886 0.87354 0.64729 1.00000
  Np5 Np 0.87848 0.90890 0.10620 1.00000
  Np6 Np 0.30837 0.85261 0.68729 1.00000
  Np7 Np 0.44697 0.28739 0.05294 1.00000
  Np8 Np 0.29206 0.45209 0.70408 1.00000
  Fe1 Fe 0.10668 0.58043 0.30201 1.00000
  Fe2 Fe 0.57450 0.10300 0.45156 1.00000
  Fe3 Fe 0.64363 0.63268 0.87186 1.00000
  Fe4 Fe 0.64649 0.64431 0.36564 1.00000
  H1 H 0.28891 0.12047 0.48254 1.00000
  H2 H 0.11276 0.29938 0.27204 1.00000
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